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CHEMDIV-ZINC03023186

 MMsINC code: MMs00903499
Type: Neutral
Formula: C28H23FN2O4S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1F)C(=O)Nc1ccc(Oc2ccccc2)
cc1
InChI:   InChI=1/C28H23FN2O4S/c29-26-15-10-21(18-27(26)36(33,34)31-17-16-20-6-4-5-7-22(20)19-31)28(32)30-23-11-13-25(14-12-23)35-24-8-2-1-3-9-24/h1-15,18H,16-17,19H2,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.566 g/mol  logS: -7.29789  SlogP: 5.88367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304026  Sterimol/B1: 2.87173  Sterimol/B2: 3.16253  Sterimol/B3: 4.74557
  Sterimol/B4: 9.05751  Sterimol/L: 22.3613 
 
 Surface and Volume Properties
  Accessible surface: 779.005  Positive charged surface: 421.26  Negative charged surface: 357.744  Volume: 450.625
  Hydrophobic surface: 686.439  Hydrophilic surface: 92.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.